ChemSpider 2D Image | 2-{[4-Allyl-5-(1H-indol-3-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-benzylacetamide | C23H23N5OS

2-{[4-Allyl-5-(1H-indol-3-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-benzylacetamide

  • Molecular FormulaC23H23N5OS
  • Average mass417.527 Da
  • Monoisotopic mass417.162323 Da
  • ChemSpider ID898278

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-{[4-Allyl-5-(1H-indol-3-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-benzylacetamid [German] [ACD/IUPAC Name]
2-{[4-Allyl-5-(1H-indol-3-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-benzylacetamide [ACD/IUPAC Name]
2-{[4-Allyl-5-(1H-indol-3-ylméthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-benzylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-(1H-indol-3-ylmethyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-N-(phenylmethyl)- [ACD/Index Name]
2-{[4-allyl-5-(1H-indol-3-ylmethyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-664/41792652 [DBID]
MLS000537283 [DBID]
SMR000143700 [DBID]
ZINC00721923 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.670
Molar Refractivity: 123.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 462.69
ACD/KOC (pH 5.5): 2814.41
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 462.82
ACD/KOC (pH 7.4): 2815.17
Polar Surface Area: 101 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 329.1±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-015  (Modified Grain method)
    Subcooled liquid VP: 3.8E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5378
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71636 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.547E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -16.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9417
   Biowin2 (Non-Linear Model)     :   0.8954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1694  (months      )
   Biowin4 (Primary Survey Model) :   3.3871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3152
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7656
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.07E-010 Pa (3.8E-012 mm Hg)
  Log Koa (Koawin est  ): 20.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E+003 
       Octanol/air (Koa) model:  2.27E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.9064 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.359E+007
      Log Koc:  7.526 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.588 (BCF = 387)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.432E+015  hours   (1.013E+014 days)
    Half-Life from Model Lake : 2.653E+016  hours   (1.105E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.06e-006       0.991        1000       
   Water     8.11            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.66            1.3e+004     0          
     Persistence Time: 3e+003 hr

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